Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MFK3MYA2FZ
EPA CompTox DTXSID40176132

Structure

InChI Key FGERXQWKKIVFQG-UHFFFAOYSA-N
Smiles [O-]C(=O)c1cc(Br)ccc1Cl
InChI
InChI=1S/C7H4BrClO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Br1Cl1O2
Molecular Weight 233.91
AlogP 2.8
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 21739-92-4
NORMAN SUSDAT
FDA SRS MFK3MYA2FZ
PubChem 33127
ChemSpider 30620.0